Structure Database (LMSD)

Common Name
3-Ethylheptane
Systematic Name
3-Ethylheptane
Synonyms
LM ID
LMFA11000701
Formula
C9H20
Exact Mass
Calculate m/z
128.1565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Microcoleus vaginatus (#119532)
Cyanophyceae (#3028117)
[Branched alkanes and other apolar compounds produced by the cyanobacterium Microcoleus vaginatus from the Negev desert],
Bioorg Khim, 2001
Pubmed ID: 11357397

String Representations

InChiKey (Click to copy)
PSVQKOKKLWHNRP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
SMILES (Click to copy)
C(CC(CC)CC)CC

Other Databases

PubChem CID
51806
PDB ID
LW9

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 164.26
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.61
Molar Refractivity 43.60

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Updated at
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